N-[(3-chlorocyclobutyl)methyl]-2-fluoro-N-methyl-4-(trifluoromethyl)aniline

C13H14ClF4N — CID 107304112

IUPACN-[(3-chlorocyclobutyl)methyl]-2-fluoro-N-methyl-4-(trifluoromethyl)aniline
SMILESCN(CC1CC(Cl)C1)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C13H14ClF4N/c1-19(7-8-4-10(14)5-8)12-3-2-9(6-11(12)15)13(16,17)18/h2-3,6,8,10H,4-5,7H2,1H3
InChIKeyPMTDZCUGVADKGB-UHFFFAOYSA-N
MW295.71 g/mol
LogP4.30
Rot. Bonds3

About N-[(3-chlorocyclobutyl)methyl]-2-fluoro-N-methyl-4-(trifluoromethyl)aniline

N-[(3-chlorocyclobutyl)methyl]-2-fluoro-N-methyl-4-(trifluoromethyl)aniline (PubChem CID 107304112) has the molecular formula C13H14ClF4N and a molecular weight of 295.71 g/mol. Its IUPAC name is N-[(3-chlorocyclobutyl)methyl]-2-fluoro-N-methyl-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(3-chlorocyclobutyl)methyl]-2-fluoro-N-methyl-4-(trifluoromethyl)aniline
PubChem CID107304112
Molecular FormulaC13H14ClF4N
Molecular Weight295.71 g/mol
Exact Mass295.08
IUPAC NameN-[(3-chlorocyclobutyl)methyl]-2-fluoro-N-methyl-4-(trifluoromethyl)aniline
SMILESCN(CC1CC(Cl)C1)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C13H14ClF4N/c1-19(7-8-4-10(14)5-8)12-3-2-9(6-11(12)15)13(16,17)18/h2-3,6,8,10H,4-5,7H2,1H3
InChIKeyPMTDZCUGVADKGB-UHFFFAOYSA-N
XLogP4.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.71
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[cyclobutylmethyl(methyl)amino]-5-(trifluoromethyl)benzoic acid
CID 62856621
4-[2-fluoro-N-methyl-4-(trifluoromethyl)anilino]butanoic acid
CID 107303239
3-chloro-N-[(3-chlorocyclobutyl)methyl]-N-methylpyridin-4-amine
CID 79840375
N-[(3-aminophenyl)methyl]-2-fluoro-N-methyl-4-(trifluoromethyl)aniline
CID 107303897
[4-[cyclopropylmethyl(methyl)amino]-3-fluorophenyl]methanol
CID 60984491
2-(aminomethyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-4-(trifluoromethyl)aniline
CID 63272603
4-tert-butyl-N,2-dimethyl-N-(pyrrolidin-3-ylmethyl)aniline
CID 115208714
1-[4-[cyclohexylmethyl(methyl)amino]-3-fluorophenyl]ethanol
CID 61446052
N-[(4-aminocyclohexyl)methyl]-2-fluoro-4-iodo-N-methylaniline
CID 58437592
4-(2-aminoethyl)-N-(cyclopentylmethyl)-2-fluoro-N-methylaniline
CID 63783457
ethane;N-(2-methoxyethyl)-N,2-dimethyl-4-(trifluoromethyl)aniline
CID 143095395
4-[(tert-butylamino)methyl]-N-(cyclopentylmethyl)-2-fluoro-N-methylaniline
CID 63631090

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorocyclobutyl)methyl]-2-fluoro-N-methyl-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(3-chlorocyclobutyl)methyl]-2-fluoro-N-methyl-4-(trifluoromethyl)aniline (CID 107304112) is N-[(3-chlorocyclobutyl)methyl]-2-fluoro-N-methyl-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(3-chlorocyclobutyl)methyl]-2-fluoro-N-methyl-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(3-chlorocyclobutyl)methyl]-2-fluoro-N-methyl-4-(trifluoromethyl)aniline is CN(CC1CC(Cl)C1)c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of N-[(3-chlorocyclobutyl)methyl]-2-fluoro-N-methyl-4-(trifluoromethyl)aniline?
The InChIKey is PMTDZCUGVADKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF4N/c1-19(7-8-4-10(14)5-8)12-3-2-9(6-11(12)15)13(16,17)18/h2-3,6,8,10H,4-5,7H2,1H3.
What are the key properties of N-[(3-chlorocyclobutyl)methyl]-2-fluoro-N-methyl-4-(trifluoromethyl)aniline?
N-[(3-chlorocyclobutyl)methyl]-2-fluoro-N-methyl-4-(trifluoromethyl)aniline has a molecular weight of 295.71 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorocyclobutyl)methyl]-2-fluoro-N-methyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 107304112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).